Gaussian 09 GINC-KIMIK2032 CBGUSER 000047840 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.5975999999999 0 1 AuxInfo=1/0/N:10,11,12,9,13,14,15,16,7,17,8,6,5,1,4,3,2/E:(1,2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:35ClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s2s3s5;s5;s6;s6;s6;s7;s7;s13;s14;s1s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23770.inp" -scrdir="/scratch/" chk=000047840.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 8 8 5 30 31 7 8 9 10 11 12 13 14 18 19 20 21 22 23 24 25 26 27 28 29 15 32 16 33 17 34 17 35 1.7209 1.431 1.369 1.2253 1.475 1.02 1.0199 1.5308 1.536 1.541 1.5281 1.5271 1.528 1.3756 1.3757 1.0962 1.0976 1.0969 1.0956 1.0968 1.0921 1.0961 1.0961 1.0948 1.0966 1.0962 1.0928 1.3951 1.0842 1.3949 1.0837 1.3948 1.0871 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 5 5 30 4 4 4 7 7 8 2 2 2 10 10 11 5 5 13 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 30 31 31 7 8 9 8 9 9 10 11 12 11 12 12 13 14 14 3 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 115.6526 109.7056 109.8542 105.6895 109.3774 106.8994 106.473 110.7272 115.6851 107.2531 108.5499 107.5353 108.5666 110.6001 110.888 110.5942 118.5815 118.5859 122.8325 124.9816 110.0253 124.9883 112.6564 111.2664 111.2488 106.975 107.5539 106.8428 110.9728 110.162 115.0706 107.4911 107.2126 105.5333 110.7394 110.7371 111.8866 106.3809 108.456 108.4455 110.425 110.9412 114.5398 107.8294 105.6395 107.1177 118.5801 123.2568 118.127 118.5899 123.2731 118.1319 119.9994 119.205 120.7939 119.9942 119.2199 120.7856 120.0015 119.9948 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 6 6 30 30 30 31 31 31 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 5 5 14 14 5 5 13 13 7 7 32 32 7 7 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 11 12 3 5 7 8 9 7 8 9 13 14 13 14 13 14 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 1 16 1 16 1 15 1 15 60.0056 179.6911 -60.621 -0.0069 -179.2487 -63.9074 176.1616 61.7628 -179.6754 60.3935 -54.0052 -87.5458 92.4659 30.0069 -149.9814 152.2752 -27.7131 178.2994 -0.9424 59.2393 -120.0025 -67.8296 112.9286 -52.7 67.4289 -173.5623 69.0452 -170.8259 -51.8171 -166.8579 -46.7289 72.2798 47.9489 166.8723 -74.0023 -69.803 49.1204 168.2458 167.1279 -73.9487 45.1767 58.9995 -58.7635 -179.8745 177.3714 59.6083 -61.5027 -59.3892 -177.1522 61.7368 -164.521 -45.0263 76.3842 76.31 -164.1953 -42.7848 -46.7625 72.7322 -165.8573 -179.958 2.2699 0.0297 -177.7424 179.9478 -0.8904 -0.04 179.1218 -0.0036 -179.5425 177.8839 -1.655 0.0241 179.8311 -179.1813 0.6257 -179.9804 -0.0108 -0.449 179.5206 179.9701 0.0004 0.1661 -179.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 189 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9228 LenP2D= 30036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00277 0.00317 0.00383 0.00398 0.00445 0.00647 0.01568 0.01798 0.01982 0.02108 0.02141 0.02161 0.02201 0.02216 0.02260 0.02338 0.02519 0.02817 0.04062 0.04704 0.05417 0.05533 0.05550 0.05582 0.05655 0.05706 0.05767 0.05784 0.06163 0.06396 0.07387 0.08076 0.08506 0.13981 0.14788 0.15186 0.15744 0.15867 0.15949 0.15986 0.16000 0.16001 0.16003 0.16008 0.16013 0.16020 0.16034 0.16050 0.16180 0.16197 0.16341 0.16870 0.17162 0.18012 0.18532 0.20879 0.21974 0.23694 0.24637 0.24985 0.26128 0.27856 0.27919 0.28541 0.29156 0.29689 0.29895 0.31079 0.33158 0.33873 0.34037 0.34058 0.34081 0.34102 0.34120 0.34134 0.34166 0.34202 0.34294 0.34709 0.35082 0.35112 0.35157 0.35388 0.35765 0.37130 0.38343 0.42496 0.42984 0.43840 0.44333 0.44529 0.46127 0.46871 0.47976 0.49760 0.53975 0.91656 RFO step: Lambda=-1.09062280D-07. 1 2 3 0.00239500 0.00000247 0.00000000 0.00000157 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.45529 2.91043 2.61384 2.37264 2.78706 1.93821 1.94397 2.93831 2.96882 2.93097 2.91119 2.90531 2.91139 2.67382 2.68201 2.08541 2.09099 2.07817 2.08700 2.08897 2.08041 2.08548 2.08600 2.08749 2.08895 2.08710 2.08038 2.67114 2.06707 2.66829 2.06888 2.65776 2.06747 2.66087 2.06734 2.11910 1.96330 1.95394 1.93700 1.92888 1.90016 1.89790 1.88199 1.90954 1.94558 1.90478 1.77759 1.89938 1.95173 1.97072 1.94872 2.09292 2.11575 2.07368 2.18100 1.96336 2.13881 1.89868 1.93508 1.93873 1.90151 1.90298 1.88632 1.93264 1.90427 1.94166 1.88660 1.90150 1.89602 1.93208 1.93436 1.91642 1.89346 1.89427 1.89226 1.90686 1.92847 1.94012 1.88607 1.89645 1.90480 2.11213 2.06037 2.11048 2.11065 2.09282 2.07971 2.07250 2.10770 2.10298 2.07275 2.10879 2.10164 2.08109 2.07744 2.12465 1.05696 3.12259 -1.10065 0.03290 -3.10281 -2.68763 1.53160 -0.59133 1.40025 -0.66371 -2.78664 0.17405 -3.01201 2.24908 -0.93698 -1.91525 1.18187 -2.75414 0.39317 1.43577 -1.70010 -0.66051 2.48681 -1.02511 1.06558 -3.11985 1.08313 -3.10936 -1.01160 -3.12009 -1.02940 1.06837 0.95213 3.02650 -1.16516 -1.00100 1.07337 -3.11828 3.06686 -1.14195 0.94957 1.03806 -1.06381 3.12924 3.06984 0.96797 -1.12216 -0.98618 -3.08804 1.10501 -3.01851 -0.94569 1.17190 1.14688 -3.06348 -0.94589 -1.07003 1.00278 3.12038 3.10263 -0.01759 0.00443 -3.11578 -3.09934 0.04171 -0.00174 3.13931 -0.00324 -3.14122 3.11636 -0.02162 -0.00207 3.13809 3.14007 -0.00296 -3.13976 -0.00071 -0.00177 3.13728 -3.14080 0.00333 0.00222 -3.13683 0.00002 0.00006 0.00013 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00006 0.00006 0.00000 0.00009 -0.00008 -0.00005 0.00003 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00009 0.00008 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00013 0.00001 0.00017 0.00010 -0.00008 -0.00001 0.00002 -0.00014 0.00011 -0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00008 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00004 0.00003 0.00006 0.00004 0.00002 -0.00004 -0.00010 0.00059 0.00055 0.00047 0.00024 0.00020 0.00012 0.00084 0.00056 0.00082 0.00053 0.00088 0.00060 0.00017 0.00011 0.00008 0.00002 0.00018 0.00012 0.00020 0.00019 0.00018 0.00023 0.00022 0.00021 0.00024 0.00022 0.00022 -0.00030 -0.00034 -0.00029 -0.00024 -0.00027 -0.00023 -0.00028 -0.00031 -0.00026 -0.00037 -0.00038 -0.00043 -0.00043 -0.00044 -0.00049 -0.00037 -0.00037 -0.00042 -0.00021 -0.00021 -0.00020 -0.00020 -0.00019 -0.00019 -0.00025 -0.00025 -0.00024 -0.00037 -0.00057 -0.00010 -0.00030 0.00036 0.00028 0.00008 0.00000 0.00003 0.00004 0.00023 0.00024 0.00001 0.00005 0.00009 0.00013 0.00004 0.00006 0.00002 0.00005 -0.00005 -0.00008 -0.00010 -0.00013 0.00006 0.00016 0.00022 -0.00007 -0.00003 0.00005 0.00000 -0.00010 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00008 -0.00005 0.00003 0.00006 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00005 0.00000 0.00001 -0.00040 -0.00020 -0.00025 -0.00045 0.00010 0.00007 0.00027 -0.00005 0.00006 -0.00001 -0.00003 -0.00001 0.00010 -0.00002 -0.00004 -0.00011 0.00004 0.00007 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00005 0.00010 -0.00015 0.00000 0.00010 -0.00002 -0.00010 -0.00009 0.00011 -0.00014 0.00008 0.00008 -0.00007 -0.00002 0.00007 0.00001 0.00005 -0.00001 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-0.00087 -0.00096 -0.00073 -0.00155 -0.00143 -0.00167 -0.00160 -0.00148 -0.00172 -0.00151 -0.00139 -0.00162 -0.00120 -0.00115 -0.00106 -0.00116 -0.00111 -0.00102 -0.00130 -0.00125 -0.00116 -0.00064 -0.00092 -0.00021 -0.00049 0.00044 0.00034 0.00000 -0.00010 0.00022 0.00019 0.00051 0.00047 0.00020 0.00027 0.00029 0.00037 0.00007 -0.00002 0.00011 0.00001 -0.00028 -0.00019 -0.00035 -0.00026 3.45543 2.91064 2.61412 2.37257 2.78712 1.93817 1.94393 2.93824 2.96873 2.93096 2.91118 2.90532 2.91138 2.67378 2.68201 2.08536 2.09105 2.07820 2.08702 2.08900 2.08041 2.08548 2.08599 2.08751 2.08895 2.08710 2.08040 2.67121 2.06707 2.66829 2.06892 2.65773 2.06747 2.66092 2.06734 2.11917 1.96304 1.95376 1.93692 1.92852 1.90018 1.89796 1.88229 1.90935 1.94574 1.90473 1.77752 1.89939 1.95184 1.97074 1.94868 2.09276 2.11581 2.07375 2.18103 1.96336 2.13878 1.89870 1.93513 1.93867 1.90151 1.90311 1.88619 1.93264 1.90436 1.94165 1.88648 1.90139 1.89616 1.93189 1.93449 1.91649 1.89340 1.89424 1.89235 1.90688 1.92849 1.94010 1.88610 1.89633 1.90487 2.11211 2.06041 2.11047 2.11060 2.09280 2.07979 2.07246 2.10770 2.10302 2.07275 2.10879 2.10164 2.08107 2.07742 2.12469 1.05749 3.12321 -1.10012 0.03177 -3.10409 -2.68857 1.53049 -0.59268 1.39977 -0.66435 -2.78753 0.17649 -3.01001 2.25151 -0.93499 -1.91255 1.18414 -2.75361 0.39356 1.43655 -1.69946 -0.65978 2.48738 -1.02492 1.06581 -3.11979 1.08281 -3.10964 -1.01206 -3.12005 -1.02933 1.06826 0.95126 3.02554 -1.16588 -1.00181 1.07247 -3.11896 3.06599 -1.14291 0.94885 1.03650 -1.06524 3.12758 3.06824 0.96649 -1.12388 -0.98768 -3.08943 1.10339 -3.01971 -0.94684 1.17084 1.14572 -3.06459 -0.94691 -1.07134 1.00153 3.11922 3.10198 -0.01850 0.00422 -3.11627 -3.09890 0.04205 -0.00174 3.13921 -0.00301 -3.14103 3.11687 -0.02115 -0.00187 3.13836 3.14037 -0.00259 -3.13969 -0.00074 -0.00166 3.13729 -3.14108 0.00314 0.00187 -3.13709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000018 0.009350 0.002395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.170538e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 8 8 5 30 31 7 8 9 10 11 12 13 14 18 19 20 21 22 23 24 25 26 27 28 29 15 32 16 33 17 34 17 35 1.8285 1.5401 1.3832 1.2555 1.4748 1.0257 1.0287 1.5549 1.571 1.551 1.5405 1.5374 1.5406 1.4149 1.4193 1.1036 1.1065 1.0997 1.1044 1.1054 1.1009 1.1036 1.1039 1.1047 1.1054 1.1044 1.1009 1.4135 1.0938 1.412 1.0948 1.4064 1.0941 1.4081 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 5 5 30 4 4 4 7 7 8 2 2 2 10 10 11 5 5 13 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 30 31 31 7 8 9 8 9 9 10 11 12 11 12 12 13 14 14 3 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 121.4156 112.489 111.9526 110.9817 110.5168 108.8714 108.7417 107.83 109.4086 111.4733 109.1359 101.8485 108.8267 111.8256 112.9137 111.6536 119.9155 121.2236 118.813 124.9622 112.4924 122.5445 108.7865 110.8718 111.0809 108.9488 109.0327 108.0782 110.7319 109.1067 111.2488 108.094 108.9477 108.6337 110.7001 110.8307 109.803 108.4872 108.5337 108.4186 109.2551 110.4932 111.1605 108.0639 108.6583 109.1371 121.0164 118.0505 120.9216 120.9313 119.9099 119.1588 118.7454 120.7623 120.492 118.76 120.8249 120.4151 119.2379 119.0285 121.7334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 8 6 6 30 30 30 31 31 31 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 5 5 14 14 5 5 13 13 7 7 32 32 7 7 33 33 13 13 34 34 14 14 35 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 11 12 3 5 7 8 9 7 8 9 13 14 13 14 13 14 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 1 16 1 16 1 15 1 60.5593 178.9115 -63.0628 1.8851 -177.7777 -153.9896 87.7539 -33.8807 80.2285 -38.028 -159.6626 9.9723 -172.5757 128.863 -53.685 -109.7357 67.7163 -157.8008 22.5271 82.2638 -97.4084 -37.8442 142.4836 -58.7347 61.053 -178.754 62.059 -178.1533 -57.9604 -178.7677 -58.9801 61.2129 54.5528 173.4054 -66.7589 -57.3528 61.4998 -178.6645 175.7183 -65.4291 54.4065 59.4763 -60.9517 179.2925 175.8887 55.4607 -64.2951 -56.5037 -176.9317 63.3125 -172.9477 -54.1839 67.1452 65.7116 -175.5246 -54.1955 -61.3084 57.4553 178.7844 177.7673 -1.0077 0.2541 -178.521 -177.579 2.3896 -0.0995 179.869 -0.1856 -179.9787 178.5542 -1.2389 -0.1184 179.7991 179.9128 -0.1697 -179.895 -0.041 -0.1013 179.7527 -179.9548 0.1908 0.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:10,11,12,9,13,14,15,16,7,17,8,6,5,1,4,3,2/E:(1,2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:35ClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s2s3s5;s5;s6;s6;s6;s7;s7;s13;s14;s1s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.543989 0.000000 7.562565 2.301917 0.000000 6.639559 3.632845 2.698393 0.000000 6.002254 2.381989 2.453372 1.474972 0.000000 7.484659 1.431003 2.706141 4.788728 3.713830 0.000000 4.471457 2.881986 3.496473 2.452991 1.530797 4.209550 0.000000 6.701467 1.369026 1.225250 2.419128 1.536046 2.370279 2.523325 0.000000 6.812931 2.907307 3.404542 2.416431 1.540968 4.214612 2.600527 2.477516 0.000000 7.356630 2.402946 2.776170 5.057399 4.238438 1.528092 4.510287 2.851896 5.159013 0.000000 7.581506 2.386786 4.203388 6.014454 4.748551 1.527131 4.961565 3.661505 5.016090 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4.844517 2.568065 2.546615 0.000000 4.112471 4.516818 4.207205 2.790948 2.571789 5.850445 1.414924 3.682231 3.544226 5.871418 6.641960 6.741714 0.000000 4.110353 3.087548 3.958743 3.819411 2.592271 4.255366 1.419260 3.040034 3.184365 4.313916 4.657399 5.517526 2.439666 0.000000 2.798823 5.514393 5.357799 4.201020 3.881446 6.744106 2.461941 4.850875 4.729308 6.564274 7.406076 7.802882 1.413507 2.827485 0.000000 2.797240 4.410179 5.163639 4.948604 3.893816 5.407231 2.463368 4.379084 4.461559 5.207068 5.678666 6.764506 2.827112 1.411998 2.458431 0.000000 1.828460 5.447583 5.738346 5.076714 4.373241 6.534784 2.819045 5.108245 5.079419 6.258168 6.973487 7.790483 2.426550 2.426852 1.406423 1.408071 0.000000 6.677590 3.874305 4.550058 2.682014 2.173905 5.387829 2.770874 3.527167 1.103551 6.263897 5.792970 5.942659 3.407306 3.535683 4.509047 4.604873 4.991372 0.000000 7.938262 3.024448 3.770400 2.733831 2.202919 4.344492 3.508787 2.828519 1.106505 5.489499 4.830681 4.534423 4.484185 4.189458 5.747768 5.516908 6.157532 1.798667 0.000000 6.678141 2.552666 4.080285 3.424558 2.200457 3.961130 2.770304 2.846801 1.099720 4.963311 4.098830 4.723649 3.967111 2.891893 4.949524 4.128578 4.992167 1.794083 1.785762 0.000000 6.736983 2.715986 3.534220 5.600592 4.471167 2.190313 4.338421 3.315444 5.246191 1.104392 2.789026 3.522992 5.454644 3.666776 5.948517 4.354569 5.457986 6.161759 5.685370 4.840174 0.000000 8.505688 3.467354 4.014234 6.543612 5.572897 2.170273 5.811220 4.126145 6.268015 1.105435 2.797466 2.851872 6.957676 5.330631 7.596488 6.129635 7.212874 7.298785 6.426070 5.916840 1.788853 0.000000 7.664042 2.822538 2.446533 5.067952 4.320871 2.194206 4.596934 2.871807 5.342730 1.100903 3.510478 2.796422 5.591904 4.470768 6.342923 5.373739 6.228407 6.312686 5.556435 5.269540 1.794782 1.792111 0.000000 8.874175 2.606047 4.712384 6.041534 4.813064 2.186561 5.453977 3.937385 4.452181 3.508187 1.103588 2.777504 6.868029 4.981536 7.724296 6.093019 7.370886 5.445324 4.351178 3.743629 3.787234 3.819474 4.354919 0.000000 7.601915 2.621384 4.716820 6.185198 4.804387 2.188423 4.937321 3.940926 4.783654 2.774908 1.103863 3.508204 6.301993 4.086147 6.889704 4.926228 6.285140 5.708267 5.075340 3.971466 2.558048 3.117817 3.789697 1.791366 0.000000 9.235877 3.383585 5.093474 7.037009 5.831099 2.175927 6.273768 4.639862 5.853479 2.829899 1.104652 2.818677 7.646854 5.638567 8.369624 6.569749 7.879577 6.887026 5.849284 5.195544 3.182062 2.627034 3.835652 1.792529 1.791456 0.000000 10.208311 3.464692 4.023824 6.360613 5.604952 2.172276 6.488601 4.139647 5.909357 2.856442 2.795035 1.105424 7.742406 6.390755 8.740636 7.559650 8.638893 7.011061 5.589787 5.706860 3.867853 2.696289 3.188835 3.124522 3.815054 2.614376 0.000000 9.837898 2.703243 3.543366 5.241349 4.528228 2.187413 5.675696 3.334342 4.517633 3.520943 2.782919 1.104443 6.950217 5.784799 8.092941 7.108355 8.138440 5.590166 4.004314 4.408777 4.355235 3.863227 3.797342 2.556680 3.786832 3.164869 1.788545 0.000000 9.440910 2.818852 2.457899 4.840868 4.360737 2.193177 5.392774 2.889100 4.939362 2.793494 3.507988 1.100889 6.501926 5.642999 7.619964 6.895788 7.768943 5.995721 4.616125 5.045831 3.796826 3.180293 2.569960 3.790404 4.355521 3.826054 1.792368 1.796927 0.000000 7.786626 4.014039 3.224365 1.025655 2.093888 5.290332 3.364165 2.939331 2.517909 5.984780 6.296754 5.321929 3.726046 4.623580 5.132161 5.820180 6.005928 2.703495 2.386252 3.582112 6.228565 6.995251 5.602677 6.128284 6.554778 7.262956 6.409378 5.101791 4.889382 0.000000 7.018123 3.906071 2.376812 1.028705 2.089922 5.030842 2.887980 2.547761 3.354799 5.286446 6.265705 5.218544 3.049243 4.172748 4.380630 5.230871 5.291273 3.687299 3.573002 4.227497 5.469368 6.308172 4.681749 6.394194 6.445688 7.167272 6.250238 5.353047 4.606210 1.692868 0.000000 4.985639 4.988258 4.294944 2.346698 2.731726 6.346037 2.157343 3.943305 3.711419 6.444857 7.263399 7.028825 1.093846 3.421683 2.187128 3.920552 3.427469 3.456688 4.484953 4.389434 6.178359 7.537686 6.037884 7.418560 7.054766 8.272964 8.067961 7.172728 6.659740 3.204721 2.557662 0.000000 4.964883 2.403590 3.869507 4.214279 2.797606 3.439982 2.182308 2.836850 3.121976 3.666485 3.628123 4.796326 3.434777 1.094803 3.922263 2.167652 3.417254 3.716126 3.989017 2.538114 3.040660 4.624117 4.058415 3.955019 3.012663 4.613921 5.605456 5.041743 5.103885 4.881432 4.591665 4.326669 0.000000 2.928339 6.542883 6.172396 4.814582 4.756489 7.771811 3.454859 5.778851 5.605517 7.542004 8.484668 8.775690 2.185616 3.921521 1.094057 3.447123 2.176356 5.261412 6.585393 5.920472 6.941038 8.565063 7.238631 8.801264 7.979205 9.442630 9.721474 9.068768 8.518794 5.711151 4.922645 2.535262 5.016283 0.000000 2.923562 4.842760 5.873968 5.939951 4.775434 5.630571 3.457363 5.070669 5.204164 5.353185 5.661502 7.092080 3.921070 2.184863 3.446272 1.093991 2.176967 5.406962 6.227838 4.678540 4.377157 6.147111 5.686874 6.134972 4.761337 6.453809 7.778460 7.470660 7.349283 6.778797 6.220168 5.014500 2.506056 4.345388 0.000000 0.6952920 0.2182428 0.1872690 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9139 LenP2D= 29550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.06D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1169.94812556050 -1169.99534174250 -0.047216181996 -1170.27630176662 -0.280960024122 -1169.20586987214 1.070431894476 -1170.27632764799 -1.070457775845 -1170.39855266335 -0.122225015358 -1170.40056801727 -0.002015353919 -1170.40080795858 -0.000239941310 -1170.40089150469 -0.000083546118 -1170.40089822921 -0.000006724516 -1170.40118463625 -0.000286407045 -1170.40118514709 -0.000000510836 -1170.40118487546 0.000000271632 -1170.40118529052 -0.000000415060 -1170.40118531628 -0.000000025757 -1170.40118531661 -0.000000000339 -1170.40118531668 -0.000000000065 -1170.40118531671 -0.000000000033 -1170.40118532 18 1.166835909426e+03 -5.497227977733e+03 1.786000854860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.28529137e-01 2.63801988e-01 -1.01109715e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038566436 -0.026476322 0.000693197 -0.025630596 0.012365957 -0.016717188 0.018722996 0.014692393 0.025871646 -0.005392488 0.004320064 0.013932691 0.006487073 0.014792565 0.001192449 0.034724414 -0.021015394 0.013369169 0.046624610 0.030315391 -0.008393717 -0.030956782 0.006180803 -0.014482728 0.000511902 -0.012988924 -0.019178252 0.003754294 -0.014889938 0.011989228 -0.008891078 0.002008109 -0.006335088 0.018370148 0.001294466 -0.002648803 -0.012557267 -0.018261180 0.013781698 -0.020708353 -0.001131221 -0.008200327 0.001740545 -0.010352840 0.011197565 -0.012826182 0.004083037 -0.009381892 0.024825054 0.017492937 -0.001823885 -0.005185826 0.003396137 0.001740875 0.004596970 0.002444194 0.003219378 0.000990352 -0.003115898 -0.006178850 -0.005954746 -0.004437406 -0.001461621 0.002784754 -0.006152137 -0.002208139 0.000878215 0.006901043 -0.000280565 0.002120401 0.003221657 -0.005305231 -0.004986824 -0.003639799 0.001831245 0.004335951 -0.001495073 0.002760446 0.003474807 -0.005315300 -0.003307540 -0.000194332 0.001607164 -0.007040172 -0.004022929 0.001680059 0.004723527 -0.012902646 0.001253495 0.001015792 0.012501434 0.001097911 0.007176152 0.006398332 0.001484348 0.002250471 0.003489312 0.004435692 -0.004007463 -0.002832950 -0.004848747 0.002550807 -0.005722127 -0.000947243 -0.002344872 0.046624610 0.012460127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1170.44037685004 -1170.44040984655 -0.000032996514 -1170.44040966574 0.000000180814 -1170.44041001897 -0.000000353232 -1170.44041003824 -0.000000019274 -1170.44041004701 -0.000000008766 -1170.44041004760 -0.000000000597 -1170.44041004763 -0.000000000026 -1170.44041004764 -0.000000000009 -1170.44041005 9 1.165562716084e+03 -5.420345930912e+03 1.748497964385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22403 0.97452 1.01051 1.08652 0.92814 1.78786 1.79698 1.80276 0.22857 0.22797 0.22768 0.73261 0.84754 0.91950 0.68674 0.86298 0.97952 1.13241 0.85925 0.94630 0.92265 1.13610 1.12093 1.15495 0.37030 0.33471 0.32656 1.13251 0.85916 0.97252 0.86041 1.14804 1.15475 1.07918 0.37530 0.41039 0.26251 1.15932 0.83106 0.83074 0.80708 1.19525 0.94565 0.93500 0.52904 0.21083 0.17767 1.17440 0.81383 0.72433 0.61436 0.86066 0.82902 0.85716 0.08268 0.02158 0.01831 1.17463 0.81393 0.75771 0.44440 0.75558 0.78358 0.91312 0.02078 0.01492 -0.00774 1.17442 0.81386 0.75372 0.41965 0.86915 0.86819 0.83683 -0.09917 -0.08248 0.03886 1.17469 0.81379 0.80396 0.29632 0.83362 0.78094 0.80344 0.06757 0.10450 0.08231 1.17424 0.81427 0.72606 0.70472 0.93104 0.91668 0.86211 0.21697 0.22439 0.15390 1.17422 0.81429 0.72420 0.70526 0.92215 0.88290 0.91742 0.20399 0.16220 0.19861 1.17424 0.81425 0.72684 0.69941 0.92831 0.92265 0.86425 0.22141 0.21499 0.13477 1.17422 0.81429 0.72494 0.70134 0.86640 0.90989 0.94496 0.14432 0.18723 0.23883 1.17439 0.81401 0.75340 0.56526 0.87864 0.90024 0.83180 0.02578 0.22307 0.22647 1.17437 0.81400 0.75159 0.55445 0.90959 0.86952 0.83878 0.13559 0.09664 0.22776 1.17438 0.81407 0.75228 0.52779 0.91812 0.85952 0.83932 0.14447 0.01287 0.16522 1.17437 0.81407 0.75160 0.52731 0.88359 0.89667 0.83844 -0.01856 0.20005 0.15595 1.17452 0.81397 0.75142 0.65383 0.78430 0.85914 0.88456 0.00070 0.05580 0.13223 0.50782 0.24976 0.51062 0.28034 0.51023 0.24132 0.50917 0.26655 0.50831 0.27802 0.50676 0.22468 0.50928 0.26117 0.50971 0.26654 0.50839 0.28254 0.50832 0.27777 0.50915 0.27075 0.50708 0.22613 0.50110 0.21693 0.49470 0.20877 0.50812 0.19224 0.51311 0.22372 0.51187 0.23528 0.51231 0.23663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.068260 -0.304151 -0.254790 -0.621650 0.003664 0.329093 0.406959 0.238857 -0.724386 -0.705229 -0.701116 -0.706447 -0.393046 -0.372302 -0.208038 -0.223501 -0.110482 0.242416 0.209043 0.248457 0.224274 0.213670 0.268559 0.229548 0.223752 0.209070 0.213914 0.220099 0.266796 0.281976 0.296525 0.299644 0.263178 0.252847 0.251058 0.00000 1.53804014e+00 1.50550676e-01 -7.93669200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9093 0.3827 -2.0173 4.4157 -113.6363 -102.5816 -109.8208 -6.0164 -5.1664 3.9113 -4.9567 6.0979 -1.1412 -6.0164 -5.1664 3.9113 169.6832 47.2787 -24.5722 55.3936 21.9558 -16.1436 20.4871 16.7373 -12.5288 -6.4519 -5562.7699 -1478.9157 -768.3179 -305.5830 272.4266 -92.2717 -97.3835 328.0946 -97.9874 -1141.8640 -1023.6782 -369.8221 2.8081 132.7055 -49.7277 0 -1170.44041 5.525E-9 2.802E-5 -3.6851964,4.5336629,-0.8484665,-4.4730466,-3.8411041,2.9079849 C01 [X(C13H18Cl1N1O2)] 1.5380401 0.1505507 -0.7936692 @ -0.000023585 -0.000011167 -0.000011665 -0.000026455 -0.000052043 -0.000086616 -0.000043161 0.000007685 -0.000043941 -0.000081324 -0.000022800 0.000043626 0.000093150 0.000031321 -0.000018325 0.000053957 -0.000010820 -0.000006103 -0.000027521 -0.000047384 0.000008307 -0.000013810 0.000072195 0.000145742 -0.000048036 0.000017359 0.000039211 0.000017677 0.000014323 -0.000006155 -0.000007693 -0.000004126 0.000003347 0.000001771 -0.000002385 -0.000012088 0.000027379 0.000037819 -0.000002046 0.000001731 0.000018643 -0.000006393 -0.000021298 -0.000013043 -0.000002578 0.000012231 0.000005017 -0.000019622 0.000014921 0.000014373 0.000008420 0.000010067 -0.000002719 0.000010832 0.000014444 0.000000276 -0.000004352 0.000014573 0.000000562 -0.000011159 -0.000006719 -0.000007248 -0.000000189 -0.000006042 -0.000017118 -0.000012555 -0.000010191 -0.000002311 -0.000001387 -0.000004086 0.000016303 0.000004568 0.000006830 0.000007342 -0.000011982 0.000014313 0.000011303 -0.000010879 0.000002650 0.000001401 0.000011452 0.000004026 0.000000373 0.000000401 0.000002440 -0.000003226 0.000010432 -0.000003514 -0.000037311 0.000006610 0.000009030 -0.000006129 -0.000029024 0.000010633 -0.000007751 0.000014508 0.000012920 -0.000002606 -0.000003647 -0.000005107 -0.000003561 -0.000004893 0.000003803 -0.000002548 -0.000001855 237.5975999999999 AuxInfo=1/0/N:10,11,12,9,13,14,15,16,7,17,8,6,5,1,4,3,2/E:(1,2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:35ClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s2s3s5;s5;s6;s6;s6;s7;s7;s13;s14;s1s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000047840 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:10,11,12,9,13,14,15,16,7,17,8,6,5,1,4,3,2/E:(1,2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:35ClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s2s3s5;s5;s6;s6;s6;s7;s7;s13;s14;s1s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25057.inp" -scrdir="/scratch/" chk=000047840-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000047840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000064 0.053606 0.018442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.690520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.8448203763 214 492 214 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:10,11,12,9,13,14,15,16,7,17,8,6,5,1,4,3,2/E:(1,2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:35ClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s2s3s5;s5;s6;s6;s6;s7;s7;s13;s14;s1s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.138407 0.000000 7.454288 2.340924 0.000000 6.853663 3.677696 2.785052 0.000000 6.201592 2.458451 2.483302 1.474847 0.000000 8.097599 1.540131 2.919674 5.001881 3.926134 0.000000 4.647504 3.154702 3.335794 2.490042 1.554885 4.530532 0.000000 6.882886 1.383184 1.255548 2.478345 1.571034 2.550685 2.526211 0.000000 6.845523 2.814470 3.680589 2.459827 1.551005 4.308516 2.534970 2.580261 0.000000 7.656847 2.510137 3.070070 5.485477 4.489365 1.540534 4.715786 3.078002 5.256498 0.000000 8.412965 2.389147 4.360299 6.054542 4.796034 1.537424 5.248823 3.721403 4.770139 2.549121 0.000000 9.432630 2.505393 3.078899 5.275070 4.526227 1.540639 5.492462 3.093272 4.844517 2.568065 2.546614 0.000000 4.112471 4.516817 4.207205 2.790948 2.571789 5.850444 1.414925 3.682230 3.544226 5.871418 6.641960 6.741714 0.000000 4.110354 3.087548 3.958742 3.819411 2.592271 4.255365 1.419259 3.040033 3.184364 4.313916 4.657399 5.517525 2.439666 0.000000 2.798823 5.514393 5.357799 4.201021 3.881447 6.744106 2.461941 4.850876 4.729308 6.564275 7.406077 7.802882 1.413507 2.827485 0.000000 2.797240 4.410179 5.163638 4.948604 3.893817 5.407231 2.463368 4.379084 4.461559 5.207067 5.678666 6.764505 2.827112 1.411999 2.458431 0.000000 1.828460 5.447583 5.738346 5.076714 4.373242 6.534784 2.819045 5.108244 5.079419 6.258168 6.973487 7.790483 2.426551 2.426852 1.406424 1.408071 0.000000 6.677591 3.874306 4.550058 2.682014 2.173906 5.387829 2.770874 3.527168 1.103552 6.263897 5.792971 5.942660 3.407306 3.535683 4.509047 4.604874 4.991372 0.000000 7.938263 3.024448 3.770399 2.733831 2.202920 4.344492 3.508787 2.828519 1.106505 5.489499 4.830681 4.534423 4.484186 4.189458 5.747769 5.516908 6.157533 1.798668 0.000000 6.678141 2.552666 4.080285 3.424558 2.200457 3.961131 2.770304 2.846800 1.099719 4.963311 4.098830 4.723648 3.967111 2.891892 4.949524 4.128578 4.992167 1.794083 1.785762 0.000000 6.736984 2.715986 3.534220 5.600593 4.471167 2.190313 4.338421 3.315445 5.246192 1.104392 2.789027 3.522992 5.454644 3.666777 5.948518 4.354568 5.457986 6.161760 5.685371 4.840175 0.000000 8.505688 3.467354 4.014235 6.543612 5.572897 2.170273 5.811221 4.126145 6.268015 1.105435 2.797466 2.851872 6.957677 5.330631 7.596488 6.129635 7.212874 7.298786 6.426070 5.916840 1.788853 0.000000 7.664042 2.822537 2.446533 5.067952 4.320870 2.194206 4.596934 2.871807 5.342729 1.100904 3.510478 2.796422 5.591904 4.470768 6.342923 5.373739 6.228408 6.312687 5.556435 5.269539 1.794782 1.792112 0.000000 8.874175 2.606046 4.712384 6.041533 4.813064 2.186561 5.453976 3.937385 4.452180 3.508187 1.103588 2.777504 6.868029 4.981535 7.724296 6.093019 7.370886 5.445325 4.351178 3.743628 3.787234 3.819474 4.354919 0.000000 7.601915 2.621384 4.716820 6.185198 4.804388 2.188423 4.937321 3.940926 4.783654 2.774908 1.103864 3.508204 6.301993 4.086147 6.889704 4.926228 6.285140 5.708268 5.075340 3.971467 2.558048 3.117817 3.789698 1.791366 0.000000 9.235877 3.383585 5.093474 7.037009 5.831099 2.175927 6.273768 4.639862 5.853479 2.829899 1.104651 2.818676 7.646853 5.638567 8.369624 6.569748 7.879576 6.887027 5.849284 5.195544 3.182062 2.627033 3.835651 1.792530 1.791456 0.000000 10.208311 3.464692 4.023824 6.360613 5.604952 2.172276 6.488601 4.139647 5.909357 2.856442 2.795035 1.105424 7.742406 6.390755 8.740637 7.559650 8.638893 7.011061 5.589787 5.706860 3.867853 2.696289 3.188835 3.124522 3.815054 2.614376 0.000000 9.837899 2.703244 3.543367 5.241349 4.528228 2.187413 5.675696 3.334343 4.517633 3.520943 2.782919 1.104443 6.950217 5.784799 8.092942 7.108355 8.138440 5.590167 4.004314 4.408777 4.355235 3.863227 3.797342 2.556680 3.786832 3.164869 1.788544 0.000000 9.440911 2.818853 2.457900 4.840868 4.360737 2.193177 5.392774 2.889101 4.939361 2.793495 3.507988 1.100889 6.501926 5.643000 7.619965 6.895788 7.768943 5.995721 4.616125 5.045831 3.796826 3.180293 2.569960 3.790404 4.355522 3.826054 1.792367 1.796927 0.000000 7.786627 4.014039 3.224365 1.025655 2.093888 5.290333 3.364165 2.939331 2.517910 5.984780 6.296754 5.321929 3.726046 4.623580 5.132161 5.820180 6.005929 2.703495 2.386253 3.582112 6.228565 6.995252 5.602677 6.128284 6.554778 7.262956 6.409378 5.101791 4.889382 0.000000 7.018123 3.906071 2.376812 1.028705 2.089922 5.030842 2.887979 2.547760 3.354799 5.286446 6.265706 5.218544 3.049242 4.172747 4.380631 5.230871 5.291273 3.687299 3.573002 4.227497 5.469368 6.308173 4.681750 6.394194 6.445688 7.167272 6.250238 5.353047 4.606210 1.692867 0.000000 4.985640 4.988259 4.294944 2.346699 2.731727 6.346037 2.157344 3.943306 3.711420 6.444858 7.263400 7.028825 1.093846 3.421684 2.187129 3.920553 3.427469 3.456688 4.484954 4.389434 6.178360 7.537686 6.037885 7.418561 7.054767 8.272964 8.067961 7.172728 6.659741 3.204722 2.557662 0.000000 4.964884 2.403590 3.869507 4.214279 2.797606 3.439982 2.182307 2.836850 3.121976 3.666485 3.628123 4.796325 3.434776 1.094802 3.922263 2.167652 3.417254 3.716126 3.989018 2.538114 3.040661 4.624118 4.058415 3.955019 3.012663 4.613921 5.605456 5.041744 5.103885 4.881433 4.591665 4.326669 0.000000 2.928339 6.542883 6.172396 4.814583 4.756490 7.771811 3.454859 5.778851 5.605518 7.542004 8.484669 8.775690 2.185616 3.921521 1.094057 3.447123 2.176356 5.261412 6.585394 5.920472 6.941038 8.565064 7.238631 8.801263 7.979205 9.442630 9.721474 9.068769 8.518794 5.711152 4.922645 2.535262 5.016282 0.000000 2.923562 4.842759 5.873967 5.939951 4.775434 5.630571 3.457363 5.070668 5.204164 5.353185 5.661502 7.092079 3.921069 2.184863 3.446272 1.093990 2.176966 5.406962 6.227839 4.678539 4.377156 6.147111 5.686874 6.134971 4.761337 6.453808 7.778459 7.470659 7.349283 6.778797 6.220167 5.014500 2.506055 4.345388 0.000000 C13H18ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:10,11,12,9,13,14,15,16,7,17,8,6,5,1,4,3,2/E:(1,2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:35ClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s2s3s5;s5;s6;s6;s6;s7;s7;s13;s14;s1s15s16;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6952919 0.2182427 0.1872690 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9139 LenP2D= 29550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.06D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1170.01688560924 -1170.01885068742 -0.001965078186 -1170.27083176061 -0.251981073191 -1169.29968659737 0.971145163247 -1170.34022564149 -1.040539044122 -1170.43651869450 -0.096293053016 -1170.43986611386 -0.003347419358 -1170.44021622036 -0.000350106501 -1170.44026813764 -0.000051917280 -1170.44027155224 -0.000003414601 -1170.44040030576 -0.000128753516 -1170.44040051432 -0.000000208557 -1170.44040047017 0.000000044146 -1170.44040074204 -0.000000271871 -1170.44040078343 -0.000000041386 -1170.44040078458 -0.000000001147 -1170.44040078479 -0.000000000210 -1170.44040078481 -0.000000000021 -1170.44040078482 -0.000000000017 -1170.44040078 19 1.165562747234e+03 -5.420346206908e+03 1.748498238513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605923. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 2.88D+02 7.59D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 6.98D+01 2.51D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 4.35D-01 1.24D-01. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 3.80D-04 2.99D-03. 62 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 4.89D-08 1.60D-05. 5 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.33D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 1.03D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.280 -8.915 163.269 -10.033 -9.686 116.079 328.378 -19.854 297.151 -21.877 -40.779 210.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2605.300S 2017-05-13T21:22:04.000+02:00 -100.69671 -18.80720 -18.76288 -13.98081 -10.02859 -9.98314 -9.96619 -9.96263 -9.92069 -9.91710 -9.91537 -9.91198 -9.90676 -9.89864 -9.89571 -9.89422 -9.89287 -9.17575 -7.00141 -6.98783 -6.98751 -1.00647 -0.93224 -0.82645 -0.80191 -0.75565 -0.74777 -0.69386 -0.68323 -0.65204 -0.63561 -0.63384 -0.59815 -0.56200 -0.55376 -0.52232 -0.47810 -0.46219 -0.45715 -0.43637 -0.42052 -0.41812 -0.41667 -0.40612 -0.39888 -0.39268 -0.38555 -0.37938 -0.37160 -0.35667 -0.35374 -0.34811 -0.34179 -0.33994 -0.33682 -0.33071 -0.31826 -0.31469 -0.31084 -0.30673 -0.29141 -0.28057 -0.26384 -0.26031 -0.23362 -0.23031 -0.21222 -0.19352 -0.05629 -0.04619 -0.03375 -0.00903 0.03496 0.06055 0.07375 0.08885 0.09992 0.10359 0.10993 0.11360 0.11571 0.11954 0.12461 0.13641 0.14563 0.15246 0.15511 0.15777 0.16124 0.16457 0.16853 0.17493 0.17996 0.18404 0.19099 0.19393 0.19817 0.21058 0.21393 0.22895 0.24118 0.24681 0.25362 0.26439 0.26913 0.27616 0.27677 0.28573 0.28675 0.29796 0.30353 0.30492 0.31810 0.33421 0.34262 0.35045 0.35875 0.36173 0.36463 0.36926 0.37173 0.38318 0.39185 0.40097 0.40789 0.41225 0.41893 0.42268 0.43917 0.44249 0.45384 0.45776 0.48326 0.49845 0.50393 0.50968 0.51497 0.52739 0.54227 0.54616 0.56841 0.59017 0.60350 0.61800 0.62263 0.63834 0.65424 0.69530 0.69780 0.73437 0.74155 0.76502 0.78556 0.79732 0.82765 0.83054 0.84650 0.86610 0.88961 0.89758 0.92413 0.94093 0.94528 0.94915 0.96350 0.98570 0.99757 1.00312 1.03103 1.04135 1.04857 1.08440 1.08974 1.11253 1.11693 1.12310 1.13326 1.13859 1.14516 1.16605 1.19629 1.21526 1.23221 1.24419 1.25839 1.26800 1.29847 1.36339 1.38254 1.50287 1.54253 1.71190 1.78785 5.88113 5.91258 5.91688 8.80824 22.29110 22.45489 22.47720 22.54323 22.57213 22.60168 22.62131 22.62422 22.63474 22.65754 22.68674 22.70403 22.78396 31.51281 41.54079 41.56084 217.70919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.068260 -0.304159 -0.254768 -0.621627 0.003809 0.329258 0.406796 0.238763 -0.724345 -0.705327 -0.701047 -0.706651 -0.392701 -0.372581 -0.208041 -0.223406 -0.110526 0.242402 0.209023 0.248443 0.224295 0.213665 0.268598 0.229529 0.223722 0.209046 0.213962 0.220140 0.266847 0.281935 0.296492 0.299554 0.263230 0.252884 0.251049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C C C C C C C -0.068260 -0.304159 -0.254768 -0.043201 0.003809 0.329258 0.406796 0.238763 -0.024477 0.001231 -0.038750 -0.005703 -0.093147 -0.109351 0.044843 0.027643 -0.110526 0.00000 -1.63811561e+00 -1.16671087e-01 5.66778355e-01 2.09279510e+02 -8.91461330e+00 1.63269154e+02 -1.00331460e+01 -9.68553998e+00 1.16078665e+02 -3.5843 -0.0005 0.0004 0.0015 3.0343 10.3165 27.0001 31.1667 53.2281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9262 31.1602 53.2170 75.7190 116.6257 125.6193 147.1131 175.1187 180.9326 208.2303 215.4744 228.7435 247.0925 255.1854 259.9805 287.5720 293.7139 326.0129 329.7204 343.9969 364.8173 401.9920 414.7720 416.6485 436.8733 447.4990 495.6731 521.8939 541.2995 625.8035 647.0965 708.1087 711.6899 730.7992 742.2064 770.9164 803.7836 835.5293 847.9060 853.1674 916.7346 921.6386 950.9363 954.0553 967.3933 996.3397 998.7948 1003.7475 1027.8900 1031.6664 1064.3299 1070.6042 1097.4682 1124.3531 1164.4041 1177.6003 1195.8758 1222.0592 1258.0773 1272.7202 1286.6158 1296.6483 1367.9572 1374.7637 1376.7281 1384.7379 1389.6346 1399.1718 1445.5400 1463.9536 1464.5764 1466.6479 1471.0446 1471.6105 1474.5983 1481.2647 1502.4928 1583.8257 1592.3271 1604.9600 1653.2450 2989.7616 2990.1738 2990.4775 2995.7652 3081.4265 3084.1850 3084.8853 3094.8834 3098.1100 3115.8960 3119.6419 3129.1381 3145.9910 3153.2518 3167.4916 3171.8932 3430.3418 3556.3178 4.4533 3.5534 3.8774 5.5511 5.7889 3.6502 4.5588 5.3032 1.0575 1.9728 1.9205 1.8633 1.0785 1.0877 1.2363 2.7303 5.2157 3.4193 3.2303 3.1937 4.7609 2.8042 3.0107 3.2439 2.5303 3.5315 3.8538 3.8222 3.9679 7.1057 4.0020 4.5102 6.5155 3.3053 2.1633 4.9066 3.2478 1.3626 1.5607 2.5572 1.5838 1.6212 2.2362 1.2042 1.3615 1.3453 3.5027 1.6557 1.4254 1.4266 2.3153 2.6747 1.4553 2.9008 2.3356 1.2006 2.6056 3.7383 3.0559 3.0705 1.3294 1.8850 5.8193 1.2251 1.2328 1.6685 2.0314 1.2147 1.0468 1.2264 1.2302 1.0631 1.1882 1.0672 1.2315 1.0519 1.0583 7.8400 6.7589 8.7495 1.0960 1.0385 1.0355 1.0365 1.0368 1.0993 1.0991 1.0979 1.0992 1.1002 1.1001 1.0993 1.0987 1.0881 1.0882 1.0959 1.0969 1.0458 1.0955 0.0019 0.0020 0.0065 0.0188 0.0464 0.0339 0.0581 0.0958 0.0204 0.0504 0.0525 0.0574 0.0388 0.0417 0.0492 0.1330 0.2651 0.2141 0.2069 0.2227 0.3733 0.2670 0.3052 0.3318 0.2845 0.4167 0.5579 0.6134 0.6850 1.6396 0.9873 1.3324 1.9444 1.0401 0.7021 1.7181 1.2363 0.5604 0.6611 1.0967 0.7842 0.8113 1.1914 0.6458 0.7507 0.7868 2.0587 0.9828 0.8873 0.8946 1.5453 1.8063 1.0327 2.1606 1.8658 0.9810 2.1955 3.2893 2.8497 2.9304 1.2966 1.8673 6.4160 1.3642 1.3767 1.8850 2.3112 1.4010 1.2888 1.5486 1.5547 1.3474 1.5149 1.3617 1.5777 1.3598 1.4077 11.5873 10.0970 13.2788 1.7650 5.4695 5.4550 5.4613 5.4822 6.1498 6.1598 6.1562 6.2035 6.2217 6.2930 6.3033 6.3387 6.3450 6.3748 6.4782 6.5019 7.2506 8.1635 0.2261 0.0306 0.6458 0.4890 0.4928 0.8722 0.6694 0.5813 0.0150 21.5730 2.6810 11.1801 0.0136 0.1854 14.6250 2.2300 1.6232 1.7522 14.4241 3.7930 20.1596 1.8119 0.6974 5.2490 1.8042 18.7957 3.5346 9.7277 23.0022 0.3602 29.7947 32.1636 9.1256 50.3787 151.9665 61.2427 4.2111 24.6383 27.8220 20.3615 0.8217 1.1169 13.6518 0.2389 2.8499 3.4256 49.7279 11.9175 0.0694 0.2807 229.5931 21.5991 19.0898 216.5955 33.0775 9.5161 3.1581 26.3188 27.2857 14.6190 0.5485 10.9918 1.6052 40.4715 37.4477 12.2420 12.7026 27.8613 0.7642 13.8681 26.7985 5.8422 49.2583 22.4266 33.8599 3.6519 28.7197 2.3576 19.2485 150.1371 47.3418 23.7482 10.3562 30.4629 25.8103 8.0499 19.9785 28.1302 62.9407 32.5167 4.1104 14.5552 12.1852 1.2296 0.7076 5.8274 5.7109 2.8575 6.4951 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.08 0.02 -0.04 -0.03 0.00 0.04 -0.09 -0.04 -0.01 -0.06 0.00 0.01 -0.07 -0.02 -0.11 0.04 0.03 0.03 -0.04 -0.04 0.01 -0.07 -0.02 0.03 -0.09 -0.02 -0.18 -0.04 0.05 -0.18 0.09 0.06 -0.05 0.13 0.02 0.04 0.03 0.09 0.03 -0.07 -0.16 0.07 0.07 0.11 0.05 -0.04 -0.14 0.07 0.03 -0.01 0.03 -0.09 -0.02 0.02 -0.10 0.00 0.04 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